2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C49H52F2N8O5 — CID 167537214

IUPAC2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESC=C1CCN(c2cccc(OCCN(C)CC3CN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CCO3)c2)C(=O)N1
InChIInChI=1S/C49H52F2N8O5/c1-30-15-16-59(48(61)54-30)36-7-6-8-37(24-36)63-19-17-57(5)27-38-28-58(18-20-64-38)26-32-9-11-33(12-10-32)44-25-41-45(52-29-53-46(41)55-44)40-22-35(50)23-43(31(40)2)56-47(60)39-14-13-34(21-42(39)51)49(3,4)62/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55)
InChIKeyPPSSHGFGYHBODH-UHFFFAOYSA-N
MW871.00 g/mol
LogP8.00
Rot. Bonds14

About 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167537214) has the molecular formula C49H52F2N8O5 and a molecular weight of 871.00 g/mol. Its IUPAC name is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID167537214
Molecular FormulaC49H52F2N8O5
Molecular Weight871.00 g/mol
Exact Mass870.40
IUPAC Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESC=C1CCN(c2cccc(OCCN(C)CC3CN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CCO3)c2)C(=O)N1
InChIInChI=1S/C49H52F2N8O5/c1-30-15-16-59(48(61)54-30)36-7-6-8-37(24-36)63-19-17-57(5)27-38-28-58(18-20-64-38)26-32-9-11-33(12-10-32)44-25-41-45(52-29-53-46(41)55-44)40-22-35(50)23-43(31(40)2)56-47(60)39-14-13-34(21-42(39)51)49(3,4)62/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55)
InChIKeyPPSSHGFGYHBODH-UHFFFAOYSA-N
XLogP8.00
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.00
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167537214) is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is C=C1CCN(c2cccc(OCCN(C)CC3CN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CCO3)c2)C(=O)N1.
What is the InChIKey of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is PPSSHGFGYHBODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N8O5/c1-30-15-16-59(48(61)54-30)36-7-6-8-37(24-36)63-19-17-57(5)27-38-28-58(18-20-64-38)26-32-9-11-33(12-10-32)44-25-41-45(52-29-53-46(41)55-44)40-22-35(50)23-43(31(40)2)56-47(60)39-14-13-34(21-42(39)51)49(3,4)62/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55).
What are the key properties of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 871.00 g/mol, XLogP of 8.00, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167537214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).